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Re^4: Lack of force constants for bending vibrations in the output file

Vyacheslav
kreme_vg@chemy.kolasc.net.ru


Dear Alex,

yes, I read this article before starting the test calculations of intrinsic frequencies.
My interest in this class of calculations arose from the need to estimate the parameters of the fragments of structures. The more different parameters I have, the more reliable will be correlations and conclusions.
I also suspected that the lack of frequencies for angular deformations cannot be random and you have confirmed my suspicions. As for me I do not quite understand why they are not. I don't understand the theory well enough. Perhaps you're right.
Thank you very much for your comments!
     Vyacheslav
*************************************************************************************************************

On Wed Sep 26 '12 11:32pm, Alex Granovsky wrote
-----------------------------------------------
>Dear Vyacheslav,

>Did you read the paper below?

>http://pubs.acs.org/doi/abs/10.1021/j100342a026http://pubs.acs.org/doi/abs/10.1021/j100342a026

>This paper explains some interesting things on this type of analysis.

>I only can confirm that this exact printout is by code design.
>In my opinion, intrinsic force constants as defined in the paper
>above have very little sense, especially for coordinates other
>than bond stretches. My guess is thus this is the main reason
>why they are not printed.  

>Kind regards,
>Alex Granovsky
>
>


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